Phenothrin_RS_CONF176_octanol

Title:	Phenothrin_RS_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417018
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF176_octanol
O	-1.906380	0.147272	-1.219832
O	-2.981109	2.097803	-1.096754
O	3.025760	0.623084	0.858453
C	-4.350475	-1.156827	0.037404
C	-3.505890	-0.733743	1.189761
C	-3.863228	0.280194	0.103804
C	-5.831391	-1.323262	0.290905
C	-3.826229	-2.132120	-0.988316
C	-2.137895	-1.261024	1.426844
C	-2.884241	0.930906	-0.785769
C	-1.157312	-0.605134	2.052093
C	0.146711	-1.269905	2.371727
C	-1.264963	0.822826	2.488537
C	-0.903340	0.714394	-2.074980
C	0.155891	1.425946	-1.281937
C	1.113905	0.677930	-0.604695
C	0.182654	2.814476	-1.196862
C	2.092988	1.320684	0.140463
C	1.159886	3.444927	-0.440696
C	2.121591	2.704686	0.229905
C	3.672856	-0.436731	0.284808
C	3.933251	-1.535090	1.092871
C	4.111755	-0.407642	-1.033701
C	4.642511	-2.610110	0.576211
C	4.811608	-1.493998	-1.538723
C	5.081088	-2.597716	-0.740494
H	-4.057819	-0.534085	2.105548
H	-4.623084	0.994228	0.400090
H	-6.407147	-1.169828	-0.624247
H	-6.200319	-0.617519	1.036659
H	-6.048180	-2.330162	0.654293
H	-4.253482	-1.926654	-1.971747
H	-4.127717	-3.144124	-0.709508
H	-2.744793	-2.136006	-1.090071
H	-1.958769	-2.291013	1.130143
H	0.268083	-1.380387	3.453304
H	0.991869	-0.669012	2.032183
H	0.230189	-2.260462	1.924273
H	-2.237252	1.266632	2.281428
H	-0.506161	1.431862	1.987734
H	-1.073730	0.919554	3.560772
H	-1.353903	1.373396	-2.817873
H	-0.479078	-0.141167	-2.598679
H	1.094600	-0.404697	-0.664789
H	-0.555668	3.404428	-1.723589
H	1.179818	4.525125	-0.377183
H	2.890301	3.193945	0.814821
H	3.587871	-1.544287	2.119350
H	3.919058	0.451798	-1.663720
H	4.846392	-3.464041	1.209379
H	5.154109	-1.470150	-2.565312
H	5.629593	-3.439895	-1.141355

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.326162
O1	C14	1.434920
O2	C10	1.211505
O3	C21	1.367849
O3	C18	1.368291
C4	C7	1.511647
C4	C8	1.509348
C4	C5	1.490051
C4	C6	1.518831
C5	H27	1.087729
C5	C9	1.485141
C5	C6	1.528091
C6	H28	1.083979
C6	C10	1.474172
C7	H31	1.092198
C7	H30	1.091022
C7	H29	1.092035
C8	H33	1.092145
C8	H34	1.086220
C8	H32	1.091741
C9	C11	1.335167
C9	H35	1.086736
C11	C13	1.497044
C11	C12	1.498186
C12	H36	1.093959
C12	H38	1.090132
C12	H37	1.091171
C13	H40	1.094308
C13	H41	1.093441
C13	H39	1.088671
C14	H43	1.089148
C14	H42	1.090496
C14	C15	1.502396
C15	C16	1.391393
C15	C17	1.391391
C16	H44	1.084465
C16	C18	1.388163
C17	C19	1.387169
C17	H45	1.081945
C18	C20	1.387184
C19	C20	1.386557
C19	H46	1.082247
C20	H47	1.082782
C21	C23	1.389944
C21	C22	1.388223
C22	C24	1.387680
C22	H48	1.083066
C23	H49	1.082910
C23	C25	1.387448
C24	H50	1.082436
C24	C26	1.387882
C25	C26	1.388518
C25	H51	1.082479
C26	H52	1.082041

Solvation input


CPCM Dielectric	-0.02474552Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86324983	Eh
Nuclear Repulsion	2341.26332475	Eh
Electronic Energy	-3459.12657457	Eh
One Electron Energy	-6172.13230891	Eh
Two Electron Energy	2713.00573434	Eh
Potential Energy	-2230.67206455	Eh
Kinetic Energy	1112.80881472	Eh
Virial Ratio	2.00454205
Dispersion correction	-0.029553315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.49446	15.84782	0.35336
y	-10.98660	9.75740	-1.22921
z	6.13438	-6.29660	-0.16221
μ [Debye]			3.27697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86324983	Eh
Final Single Point Energy	-1117.89280314
CPCM Dielectric	-0.02474552	Eh
Nuclear Repulsion	2341.26332475	Eh
Dispersion correction	-0.029553315	Eh

Report data

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